2,2-Dimethyl-6-nitro-chroman-4-one oxime | 154011-74-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡喃
• 英文名称: 2,2-Dimethyl-6-nitro-chroman-4-one oxime
• 英文别名: N-(2,2-Dimethyl-6-nitro-2,3-dihydro-4H-1-benzopyran-4-ylidene)hydroxylamine；N-(2,2-dimethyl-6-nitro-3H-chromen-4-ylidene)hydroxylamine
• CAS: 154011-74-2
• 化学式: C₁₁H₁₂N₂O₄
• 分子量: 236.227
• InChiKey: IZGJBEHULXZMOP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  17
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  87.6
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  苯甲酰氯 、 2,2-Dimethyl-6-nitro-chroman-4-one oxime 在 吡啶 作用下， 反应 10.0h， 生成 2,2-dimethyl-6-nitro-3,4-dihydro-2H-benzo[b]pyran-4-one O-benzoyloxime
  参考文献：
  名称：

  2,2-Dimethyl-6-nitro-3,4-dihydro-2H-benzo[b]pyran-4-one O-Benzoyloxime

  摘要：

  The title compound C18H16N2O5, has a pyran ring in a half-chair conformation fused to a benzene ring. The substituent groups at C3 and C5 are approximately coplanar with the benzopyran nucleus, with dihedral angles of 8.5 (5) and 4.2 (5)degrees, respectively. The benzoyloxy carbonyl group and the benzene ring of the benzopyran moiety both adopt a cis configuration.

  DOI：

  10.1107/s0108270196008475
• 作为产物：
  描述：

  2-羟基-5-硝基苯乙酮 在 3,4-二氢-2H-吡咯 、 盐酸羟胺 作用下， 以 甲醇 、 苯 为溶剂， 反应 30.0h， 生成 2,2-Dimethyl-6-nitro-chroman-4-one oxime
  参考文献：
  名称：

  2,2-Dimethyl-6-nitro-3,4-dihydro-2H-benzo[b]pyran-4-one O-Benzoyloxime

  摘要：

  The title compound C18H16N2O5, has a pyran ring in a half-chair conformation fused to a benzene ring. The substituent groups at C3 and C5 are approximately coplanar with the benzopyran nucleus, with dihedral angles of 8.5 (5) and 4.2 (5)degrees, respectively. The benzoyloxy carbonyl group and the benzene ring of the benzopyran moiety both adopt a cis configuration.

  DOI：

  10.1107/s0108270196008475

文献信息

• 2,2-Dimethyl-6-nitro-3,4-dihydro-2H-benzo[b]pyran-4-one O-Benzoyloxime
  作者：Q. C. Yang、H. M. Li、Y. Q. Tang、W. L. Huang

  DOI：10.1107/s0108270196008475

  日期：1996.11.15

  The title compound C18H16N2O5, has a pyran ring in a half-chair conformation fused to a benzene ring. The substituent groups at C3 and C5 are approximately coplanar with the benzopyran nucleus, with dihedral angles of 8.5 (5) and 4.2 (5)degrees, respectively. The benzoyloxy carbonyl group and the benzene ring of the benzopyran moiety both adopt a cis configuration.